material

Zn2CuAu

ID:

mp-12759

DOI:

10.17188/1189168


Tags: Gold copper zinc (1/1/2) - theta

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.150 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
11.05 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.002 126.9
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.005 105.8
CsI (mp-614603) <1 1 0> <1 0 0> 0.008 261.2
C (mp-48) <0 0 1> <1 0 1> 0.014 168.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.016 211.5
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.019 126.9
WS2 (mp-224) <1 1 0> <1 0 0> 0.019 78.4
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.022 325.5
MoS2 (mp-1434) <1 1 0> <1 0 0> 0.023 235.1
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.027 144.7
LiNbO3 (mp-3731) <1 1 0> <0 0 1> 0.031 126.9
Mg (mp-153) <1 1 0> <1 1 0> 0.032 144.7
Te2W (mp-22693) <0 1 1> <1 0 0> 0.033 235.1
LiTaO3 (mp-3666) <1 1 1> <0 0 1> 0.036 126.9
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.037 150.2
Ga2O3 (mp-886) <1 0 0> <0 1 1> 0.037 163.9
Ga2O3 (mp-886) <1 1 0> <0 1 1> 0.040 295.0
GaN (mp-804) <1 1 0> <1 1 0> 0.040 144.7
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.041 130.6
MoS2 (mp-1434) <1 1 1> <1 0 0> 0.043 235.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.045 313.5
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.045 275.0
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.045 144.7
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.052 100.8
TeO2 (mp-2125) <0 1 1> <0 1 0> 0.064 75.1
LiTaO3 (mp-3666) <1 1 0> <0 0 1> 0.066 126.9
GaN (mp-804) <0 0 1> <1 1 0> 0.067 36.2
GaTe (mp-542812) <1 0 0> <1 0 0> 0.067 313.5
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.067 148.1
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.070 108.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.070 180.9
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.076 26.1
Ni (mp-23) <1 1 1> <1 1 0> 0.076 253.3
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.080 130.6
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.080 125.2
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.081 130.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.082 313.5
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.083 190.4
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.088 200.3
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.089 200.3
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.089 201.7
MgO (mp-1265) <1 0 0> <1 0 1> 0.091 268.9
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.093 253.8
Te2W (mp-22693) <1 1 1> <0 1 0> 0.095 225.4
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.095 108.6
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.106 169.2
WS2 (mp-224) <0 0 1> <0 1 0> 0.109 125.2
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.110 125.2
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.110 180.9
Te2Mo (mp-602) <1 0 1> <0 1 0> 0.112 225.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
145 107 90 0 0 0
107 147 78 0 0 0
90 78 167 0 0 0
0 0 0 34 0 0
0 0 0 0 16 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
17.3 -10.1 -4.6 0 0 0
-10.1 15 -1.5 0 0 0
-4.6 -1.5 9.1 0 0 0
0 0 0 29.6 0 0
0 0 0 0 64 0
0 0 0 0 0 33.2
Shear Modulus GV
28 GPa
Bulk Modulus KV
112 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
112 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
112 GPa
Elastic Anisotropy
0.74
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
27
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Zn Au
Final Energy/Atom
-2.6298 eV
Corrected Energy
-21.0381 eV
-21.0381 eV = -21.0381 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 150572

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)